| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCNc1ccc(cc1NC(=S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F |
| Molar mass | 513.96815 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.35576 |
| Number of basis functions | 487 |
| Zero Point Vibrational Energy | 0.338394 |
| InChI | InChI=1/C14H17Cl3F3N4O3S2/c1-3-21-9-5-4-8(29(26,27)14(18,19)20)6-10(9)23-12(28)24-11(13(15,16)17)22-7(2)25/h4-6,11,21,23-24,28H,3H2,1-2H3,(H,22,25)/t11-/m0/s1/f/h22H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -3453.216105 |
| Input SMILES | CCNc1ccc(cc1NC(=S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F |
| Number of orbitals | 487 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C14H17Cl3F3N4O3S2/c1-3-21-9-5-4-8(29(26,27)14(18,19)20)6-10(9)23-12(28)24-11(13(15,16)17)22-7(2)25/h4-6,11,21,23-24,28H,3H2,1-2H3,(H,22,25)/t11-/m0/s1 |
| Total Energy | -3453.186357 |
| Entropy | 3.287003D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3453.185413 |
| Standard InChI Key | InChIKey=SQAHXGIREOWQAI-NSHDSACASA-N |
| Final Isomeric SMILES | CCN[C]1[CH][CH][C]([CH][C]1N[C](S)N[C@H](NC(C)=O)C(Cl)(Cl)Cl)[S](=O)(=O)C(F)(F)F |
| SMILES | CCN[C]1[CH][CH][C]([CH][C]1N[C](S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F |
| Gibbs energy | -3453.283415 |
| Thermal correction to Energy | 0.368141 |
| Thermal correction to Enthalpy | 0.369086 |
| Thermal correction to Gibbs energy | 0.271084 |
